8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C25H27F6N3O6 — CID 155854173

About 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854173) has the molecular formula C25H27F6N3O6 and a molecular weight of 579.49 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854173
• Molecular Formula: C25H27F6N3O6
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.18
• IUPAC Name: 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(CN2CCC3(CC2)CC(c2ccncc2)C(=O)N3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25N3O2.2C2HF3O2/c1-26-18-4-2-16(3-5-18)15-24-12-8-21(9-13-24)14-19(20(25)23-21)17-6-10-22-11-7-17;2*3-2(4,5)1(6)7/h2-7,10-11,19H,8-9,12-15H2,1H3,(H,23,25);2*(H,6,7)
• InChIKey: UTBBMSWRVQDXBF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155854173) is 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC3(CC2)CC(c2ccncc2)C(=O)N3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UTBBMSWRVQDXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2C2HF3O2/c1-26-18-4-2-16(3-5-18)15-24-12-8-21(9-13-24)14-19(20(25)23-21)17-6-10-22-11-7-17;2*3-2(4,5)1(6)7/h2-7,10-11,19H,8-9,12-15H2,1H3,(H,23,25);2*(H,6,7).

What are the key properties of 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).